3,5,5-trimethyl-1-octylazepane

C17H35N — CID 20533819

IUPAC3,5,5-trimethyl-1-octylazepane
SMILESCCCCCCCCN1CCC(C)(C)CC(C)C1
InChIInChI=1S/C17H35N/c1-5-6-7-8-9-10-12-18-13-11-17(3,4)14-16(2)15-18/h16H,5-15H2,1-4H3
InChIKeyUNQFRSLNKMVDOB-UHFFFAOYSA-N
MW253.47 g/mol
LogP5.11
Rot. Bonds7

About 3,5,5-trimethyl-1-octylazepane

3,5,5-trimethyl-1-octylazepane (PubChem CID 20533819) has the molecular formula C17H35N and a molecular weight of 253.47 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-octylazepane.

Molecular Properties

Compound Name3,5,5-trimethyl-1-octylazepane
PubChem CID20533819
Molecular FormulaC17H35N
Molecular Weight253.47 g/mol
Exact Mass253.28
IUPAC Name3,5,5-trimethyl-1-octylazepane
SMILESCCCCCCCCN1CCC(C)(C)CC(C)C1
InChIInChI=1S/C17H35N/c1-5-6-7-8-9-10-12-18-13-11-17(3,4)14-16(2)15-18/h16H,5-15H2,1-4H3
InChIKeyUNQFRSLNKMVDOB-UHFFFAOYSA-N
XLogP5.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-4,4-dimethylpiperidine
CID 18722930
4,4-dimethyl-1-pentylazepane
CID 18723213
4,4-difluoro-1-octylpiperidin-3-ol
CID 138581107
1-hexyl-4-methylpiperidin-4-amine
CID 142516140
4,4-difluoro-1-heptylpiperidine
CID 138507375
1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol
CID 18404418
1-heptyl-3-methylpiperidine;methanesulfonic acid
CID 175583555
1-heptyl-4-methylpiperidine-4-carboxylic acid
CID 55176415
1-hexyl-3,4,5-trimethylazepane
CID 130243666
1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
CID 175874968

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-octylazepane?
The IUPAC name of 3,5,5-trimethyl-1-octylazepane (CID 20533819) is 3,5,5-trimethyl-1-octylazepane.
What is the SMILES notation for 3,5,5-trimethyl-1-octylazepane?
The canonical SMILES for 3,5,5-trimethyl-1-octylazepane is CCCCCCCCN1CCC(C)(C)CC(C)C1.
What is the InChIKey of 3,5,5-trimethyl-1-octylazepane?
The InChIKey is UNQFRSLNKMVDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N/c1-5-6-7-8-9-10-12-18-13-11-17(3,4)14-16(2)15-18/h16H,5-15H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-1-octylazepane?
3,5,5-trimethyl-1-octylazepane has a molecular weight of 253.47 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-octylazepane is sourced from PubChem (CID 20533819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).